2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate

C48H53F4O4S- — CID 176605105

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F
InChIInChI=1S/C48H54F4O4S/c49-42-44(51)48(57(53,54)55)45(52)43(50)47(42)56-46-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(46)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55)/p-1
InChIKeyPCOBPJSDKXNLQU-UHFFFAOYSA-M
MW802.01 g/mol
LogP11.30
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate (PubChem CID 176605105) has the molecular formula C48H53F4O4S- and a molecular weight of 802.01 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate
PubChem CID176605105
Molecular FormulaC48H53F4O4S-
Molecular Weight802.01 g/mol
Exact Mass801.36
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F
InChIInChI=1S/C48H54F4O4S/c49-42-44(51)48(57(53,54)55)45(52)43(50)47(42)56-46-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(46)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55)/p-1
InChIKeyPCOBPJSDKXNLQU-UHFFFAOYSA-M
XLogP11.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate (CID 176605105) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CC3C3C5CCC(C5)C43)cc(C3CC4CC3C3C5CCC(C5)C43)cc2C2CC3CC2C2C4CCC(C4)C32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate?
The InChIKey is PCOBPJSDKXNLQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H54F4O4S/c49-42-44(51)48(57(53,54)55)45(52)43(50)47(42)56-46-34(29-13-26-16-32(29)40-22-5-2-19(8-22)37(26)40)10-24(28-12-25-15-31(28)39-21-4-1-18(7-21)36(25)39)11-35(46)30-14-27-17-33(30)41-23-6-3-20(9-23)38(27)41/h10-11,18-23,25-33,36-41H,1-9,12-17H2,(H,53,54,55)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate has a molecular weight of 802.01 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176605105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).